CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08036 (7560)

Formula C₂₀H₁₃N₃O

MW 311.34

InChIKey MEXUTNIFSHFQRG-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 6

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 4.5278

PSA 60.68

MR 100.124

ABS 0.55

Solubility moderately

Aggregator Fail

PM7_Heat_of_Formation_kcal_per_mol 98.09423

PM7_Total_Energy_ev -3483.86805

PM7_Electronic_Energy_ev -26530.32701

PM7_Dipole_Debye 5.89376

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.11

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 308.6

PM7_COSMO_Volue_cubic_ang 348.81

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 8.11

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 2.71407061277527

OPENEYE_Name 3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

SMILES c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)CNC4=O

Canonical_SMILES O=C1NCc2c1c1c([nH]c3c1cccc3)c1c2c2ccccc2[nH]1

InChI 1/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)/f/h21H

InChI_3D 1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)

AuxInfo 1/1/N:2,1,4,3,6,5,8,7,20,10,9,14,16,15,12,11,13,18,17,19,23,22,21,24/F:m/rA:37nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;s14;s15s17;s16s18;s19s20;d19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s22;s23;/rC:;6.7615,-3.0104,0;-.5,-.866,0;6.4525,-3.9615,0;1,0,0;6.0924,-2.2673,0;0,-1.7321,0;5.4744,-4.1694,0;1.5,-.866,0;5.1143,-2.4752,0;2.4781,-1.0739,0;4.3052,-1.8874,0;3.2872,-.4862,0;4.2007,-.8929,0;1,-1.7321,0;4.8052,-3.4263,0;2.5827,-2.0685,0;3.4962,-2.4752,0;3.3917,.5084,0;4.8698,-.1497,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.3698,.7163,0;2.6485,1.1775,0;-.25,.433,0;7.2506,-2.9065,0;-1,-.866,0;6.7871,-4.3331,0;1.25,.433,0;6.2469,-1.7918,0;-.25,-2.1651,0;5.3199,-4.6449,0;5.2743,.1441,0;5.2044,-.5213,0;1.5652,-2.9643,0;3.5113,-3.8308,0;4.5732,1.1731,0;

Duplicates DB08036

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08036.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08036.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08036.sdf

Formula	C₂₀H₁₃N₃O
MW	311.34
InChIKey	MEXUTNIFSHFQRG-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	6
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	4.5278
PSA	60.68
MR	100.124
ABS	0.55
Solubility	moderately
Aggregator	Fail
PM7_Heat_of_Formation_kcal_per_mol	98.09423
PM7_Total_Energy_ev	-3483.86805
PM7_Electronic_Energy_ev	-26530.32701
PM7_Dipole_Debye	5.89376
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.11
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	308.6
PM7_COSMO_Volue_cubic_ang	348.81
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	8.11
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	2.71407061277527
OPENEYE_Name	3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
SMILES	c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)CNC4=O
Canonical_SMILES	O=C1NCc2c1c1c([nH]c3c1cccc3)c1c2c2ccccc2[nH]1
InChI	1/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)/f/h21H
InChI_3D	1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)
AuxInfo	1/1/N:2,1,4,3,6,5,8,7,20,10,9,14,16,15,12,11,13,18,17,19,23,22,21,24/F:m/rA:37nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;s14;s15s17;s16s18;s19s20;d19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s22;s23;/rC:;6.7615,-3.0104,0;-.5,-.866,0;6.4525,-3.9615,0;1,0,0;6.0924,-2.2673,0;0,-1.7321,0;5.4744,-4.1694,0;1.5,-.866,0;5.1143,-2.4752,0;2.4781,-1.0739,0;4.3052,-1.8874,0;3.2872,-.4862,0;4.2007,-.8929,0;1,-1.7321,0;4.8052,-3.4263,0;2.5827,-2.0685,0;3.4962,-2.4752,0;3.3917,.5084,0;4.8698,-.1497,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.3698,.7163,0;2.6485,1.1775,0;-.25,.433,0;7.2506,-2.9065,0;-1,-.866,0;6.7871,-4.3331,0;1.25,.433,0;6.2469,-1.7918,0;-.25,-2.1651,0;5.3199,-4.6449,0;5.2743,.1441,0;5.2044,-.5213,0;1.5652,-2.9643,0;3.5113,-3.8308,0;4.5732,1.1731,0;
Duplicates	DB08036
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08036.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08036.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08036.sdf